[en] The threshold photoelectron spectrum (TPES) of 1,1-C2H2FCl has been measured for the first time using synchrotron radiation. It has been compared to the HeI photoelectron spectrum (PES) obtained earlier [Tornow G. et al., Chem.Phys. 146 115 (1990)]. Eight photoelectron bands have been observed at 10.22 eV, 12.45 eV, 13.28 eV, 14.29 eV, 14.99 eV, 17.12 eV, 17.67 eV, and at 20.23 eV successively. Only the first three bands exhibit a rich and extensive vibrational structure. Their adiabatic ionization energies are measured and a detailed vibrational analysis is presented. The assignments of the electronic bands and of the vibrational wavenumbers were made by using ab initio quantum chemical calculations. These allowed us to provide the MO description of the eight electronic states in terms of ionization and double excitation. The good correlation between predicted vibrational wavenumbers and the experimental values provides a strong basis for the assignment of all the vibrational structures.
Research Center/Unit :
Laboratory for Molecular Dynamics
Disciplines :
Physics
Author, co-author :
Locht, Robert ; Université de Liège - ULiège > Chemistry > Laboratory for Molecular Dynamics
Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Leyh, Bernard ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de dynamique moléculaire
Language :
English
Title :
The Threshold Photoelectron Spectrum of Geminal Chloro-Fluoro-ethene (1,1-C2H2FCl) isomer. Experiment and Theory.
Publication date :
2014
Journal title :
Journal of Physics : B Atomic Molecular and Optical Physics
ISSN :
0953-4075
eISSN :
1361-6455
Publisher :
Institute of Physics, Bristol, United Kingdom
Volume :
47
Issue :
8
Pages :
085101(9pp)
Peer reviewed :
Peer Reviewed verified by ORBi
Name of the research project :
TMR (EU-HPRI-1999CT-00028) and I3 (R II 3 CT-2004-506008)
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Bibliography
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